10J
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C28 | C27 | doub | 1.38Å | 1.41Å | Aromatic |
C28 | C24 | sing | 1.38Å | 1.42Å | Aromatic |
C27 | C18 | sing | 1.40Å | 1.44Å | Aromatic |
C15 | S14 | sing | 1.76Å | 1.70Å | Aromatic |
C15 | C13 | doub | 1.35Å | 1.39Å | Aromatic |
S14 | C8 | sing | 1.76Å | 1.72Å | Aromatic |
C24 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
C18 | C13 | sing | 1.48Å | 1.45Å | |
C18 | C22 | doub | 1.39Å | 1.42Å | Aromatic |
C13 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
O25 | C10 | doub | 1.22Å | 1.24Å | |
C8 | C12 | doub | 1.33Å | 1.38Å | Aromatic |
C8 | C1 | sing | 1.51Å | 1.51Å | |
C9 | C1 | sing | 1.55Å | 1.55Å | |
C9 | N7 | sing | 1.47Å | 1.47Å | |
C16 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
C16 | C20 | sing | 1.43Å | 1.41Å | |
C10 | N7 | sing | 1.35Å | 1.39Å | |
C10 | C17 | sing | 1.48Å | 1.47Å | |
C1 | C2 | sing | 1.54Å | 1.55Å | |
C1 | N6 | sing | 1.47Å | 1.45Å | |
N7 | C11 | sing | 1.47Å | 1.46Å | |
C31 | C17 | doub | 1.40Å | 1.45Å | Aromatic |
C31 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
C20 | N19 | trip | 1.14Å | 1.14Å | |
C2 | C11 | sing | 1.54Å | 1.51Å | |
C2 | C5 | sing | 1.49Å | 1.54Å | |
C17 | C26 | sing | 1.40Å | 1.43Å | Aromatic |
N6 | C4 | sing | 1.38Å | 1.40Å | |
C32 | C33 | doub | 1.38Å | 1.45Å | Aromatic |
C5 | O23 | doub | 1.21Å | 1.23Å | |
C5 | N3 | sing | 1.34Å | 1.43Å | |
C4 | N3 | sing | 1.38Å | 1.41Å | |
C4 | N21 | doub | 1.30Å | 1.30Å | |
C26 | C30 | doub | 1.38Å | 1.42Å | Aromatic |
N3 | C29 | sing | 1.46Å | 1.50Å | |
C33 | C30 | sing | 1.38Å | 1.43Å | Aromatic |
C2 | H1 | sing | 1.09Å | 1.10Å | |
C9 | H2 | sing | 1.09Å | 1.10Å | |
C9 | H3 | sing | 1.09Å | 1.10Å | |
C11 | H4 | sing | 1.09Å | 1.10Å | |
C11 | H5 | sing | 1.09Å | 1.10Å | |
C12 | H6 | sing | 1.08Å | 1.08Å | |
C15 | H7 | sing | 1.08Å | 1.08Å | |
N21 | H8 | sing | 0.97Å | 1.00Å | |
C22 | H10 | sing | 1.08Å | 1.08Å | |
C24 | H11 | sing | 1.08Å | 1.08Å | |
C26 | H12 | sing | 1.08Å | 1.08Å | |
C27 | H13 | sing | 1.08Å | 1.08Å | |
C28 | H14 | sing | 1.08Å | 1.08Å | |
C29 | H15 | sing | 1.09Å | 1.10Å | |
C29 | H16 | sing | 1.09Å | 1.10Å | |
C29 | H17 | sing | 1.09Å | 1.10Å | |
C30 | H18 | sing | 1.08Å | 1.08Å | |
C31 | H19 | sing | 1.08Å | 1.08Å | |
C32 | H20 | sing | 1.08Å | 1.08Å | |
C33 | H21 | sing | 1.08Å | 1.08Å | |
N6 | H22 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C27 | C28 | C24 | 119.2° | 120.3° |
C28 | C27 | C18 | 121.1° | 120.2° |
C28 | C27 | H13 | 119.4° | 119.9° |
C27 | C28 | H14 | 120.4° | 119.9° |
C28 | C24 | C16 | 120.1° | 120.1° |
C28 | C24 | H11 | 120.0° | 120.0° |
C24 | C28 | H14 | 120.4° | 119.8° |
C27 | C18 | C13 | 122.1° | 120.1° |
C27 | C18 | C22 | 119.0° | 119.8° |
C18 | C27 | H13 | 119.4° | 119.9° |
S14 | C15 | C13 | 111.3° | 109.5° |
C15 | S14 | C8 | 94.0° | 91.2° |
S14 | C15 | H7 | 124.3° | 125.2° |
C15 | C13 | C18 | 123.6° | 122.8° |
C15 | C13 | C12 | 110.9° | 114.5° |
C13 | C15 | H7 | 124.3° | 125.3° |
S14 | C8 | C12 | 108.7° | 109.9° |
S14 | C8 | C1 | 122.8° | 125.0° |
C24 | C16 | C22 | 121.1° | 119.8° |
C24 | C16 | C20 | 120.2° | 120.1° |
C16 | C24 | H11 | 120.0° | 119.9° |
C13 | C18 | C22 | 118.8° | 120.1° |
C18 | C13 | C12 | 125.4° | 122.7° |
C18 | C22 | C16 | 119.4° | 119.7° |
C18 | C22 | H10 | 120.2° | 120.1° |
C13 | C12 | C8 | 115.0° | 114.9° |
C13 | C12 | H6 | 122.5° | 122.6° |
O25 | C10 | N7 | 122.2° | 120.0° |
O25 | C10 | C17 | 119.5° | 120.0° |
C12 | C8 | C1 | 128.5° | 125.1° |
C8 | C12 | H6 | 122.5° | 122.5° |
C8 | C1 | C9 | 114.4° | 112.8° |
C8 | C1 | C2 | 113.3° | 112.3° |
C8 | C1 | N6 | 112.7° | 112.1° |
C1 | C9 | N7 | 104.5° | 105.2° |
C9 | C1 | C2 | 101.1° | 102.1° |
C9 | C1 | N6 | 107.7° | 108.1° |
C1 | C9 | H2 | 110.7° | 110.3° |
C1 | C9 | H3 | 110.7° | 110.3° |
C9 | N7 | C10 | 120.6° | 125.6° |
C9 | N7 | C11 | 111.6° | 108.7° |
N7 | C9 | H2 | 110.7° | 110.3° |
N7 | C9 | H3 | 110.7° | 110.2° |
C22 | C16 | C20 | 118.7° | 120.1° |
C16 | C22 | H10 | 120.3° | 120.2° |
C16 | C20 | N19 | 180.0° | 179.9° |
N7 | C10 | C17 | 118.1° | 120.0° |
C10 | N7 | C11 | 126.7° | 125.7° |
C10 | C17 | C31 | 114.8° | 120.1° |
C10 | C17 | C26 | 123.2° | 120.2° |
C2 | C1 | N6 | 106.7° | 108.9° |
C1 | C2 | C11 | 103.3° | 103.8° |
C1 | C2 | C5 | 111.9° | 111.5° |
C1 | C2 | H1 | 109.0° | 110.2° |
C1 | N6 | C4 | 124.0° | 117.6° |
C1 | N6 | H22 | 118.0° | 121.2° |
N7 | C11 | C2 | 101.8° | 107.4° |
N7 | C11 | H4 | 111.3° | 109.8° |
N7 | C11 | H5 | 111.3° | 109.8° |
C17 | C31 | C32 | 118.4° | 119.8° |
C31 | C17 | C26 | 122.0° | 119.7° |
C17 | C31 | H19 | 120.8° | 120.1° |
C31 | C32 | C33 | 119.9° | 120.2° |
C32 | C31 | H19 | 120.8° | 120.1° |
C31 | C32 | H20 | 120.0° | 119.9° |
C11 | C2 | C5 | 113.7° | 110.3° |
C11 | C2 | H1 | 109.6° | 110.2° |
C2 | C11 | H4 | 111.4° | 109.9° |
C2 | C11 | H5 | 111.4° | 109.9° |
C2 | C5 | O23 | 115.9° | 118.1° |
C2 | C5 | N3 | 117.4° | 123.8° |
C5 | C2 | H1 | 109.2° | 110.6° |
C17 | C26 | C30 | 118.8° | 119.9° |
C17 | C26 | H12 | 120.6° | 120.1° |
N6 | C4 | N3 | 117.0° | 117.4° |
N6 | C4 | N21 | 118.6° | 121.3° |
C4 | N6 | H22 | 118.0° | 121.2° |
C32 | C33 | C30 | 121.3° | 120.3° |
C33 | C32 | H20 | 120.1° | 119.9° |
C32 | C33 | H21 | 119.4° | 119.9° |
O23 | C5 | N3 | 126.7° | 118.1° |
C5 | N3 | C4 | 121.7° | 120.6° |
C5 | N3 | C29 | 118.4° | 119.7° |
N3 | C4 | N21 | 124.1° | 121.3° |
C4 | N3 | C29 | 119.9° | 119.7° |
C4 | N21 | H8 | 112.0° | 120.0° |
C26 | C30 | C33 | 119.5° | 120.1° |
C30 | C26 | H12 | 120.6° | 120.1° |
C26 | C30 | H18 | 120.2° | 120.0° |
N3 | C29 | H15 | 109.5° | 109.5° |
N3 | C29 | H16 | 109.5° | 109.4° |
N3 | C29 | H17 | 109.5° | 109.5° |
C33 | C30 | H18 | 120.2° | 119.9° |
C30 | C33 | H21 | 119.3° | 119.8° |
H2 | C9 | H3 | 109.5° | 110.3° |
H4 | C11 | H5 | 109.5° | 109.9° |
H15 | C29 | H16 | 109.5° | 109.4° |
H15 | C29 | H17 | 109.4° | 109.5° |
H16 | C29 | H17 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C27 | C28 | C24 | H14 | 180.0° | 179.6° |
C28 | C27 | C18 | H13 | 180.0° | 180.0° |
C27 | C28 | C24 | C16 | 1.7° | 0.0° |
C28 | C27 | C18 | C13 | 178.7° | 180.0° |
C28 | C27 | C18 | C22 | 0.7° | 0.5° |
C27 | C28 | C24 | H11 | 178.3° | 180.0° |
C24 | C28 | C27 | C18 | 1.2° | 0.3° |
C28 | C24 | C16 | H11 | 180.0° | 180.0° |
C28 | C24 | C16 | C22 | 0.3° | 0.0° |
C28 | C24 | C16 | C20 | 178.5° | 179.8° |
C24 | C28 | C27 | H13 | 178.7° | 179.7° |
C27 | C18 | C13 | C15 | 11.9° | 179.6° |
C27 | C18 | C13 | C22 | 178.0° | 179.4° |
C27 | C18 | C13 | C12 | 166.3° | 0.6° |
C27 | C18 | C22 | C16 | 2.1° | 0.5° |
C27 | C18 | C22 | H10 | 177.9° | 179.5° |
C18 | C27 | C28 | H14 | 178.8° | 179.9° |
S14 | C15 | C13 | H7 | 180.0° | 179.7° |
S14 | C15 | C13 | C18 | 179.4° | 179.8° |
S14 | C15 | C13 | C12 | 1.1° | 0.3° |
C15 | S14 | C8 | C12 | 1.0° | 0.3° |
C15 | S14 | C8 | C1 | 179.8° | 179.9° |
C13 | C15 | S14 | C8 | 0.1° | 0.4° |
C15 | C13 | C18 | C12 | 178.1° | 179.9° |
C15 | C13 | C18 | C22 | 170.1° | 0.1° |
C15 | C13 | C12 | C8 | 1.9° | 0.1° |
C15 | C13 | C12 | H6 | 178.1° | 180.0° |
S14 | C8 | C12 | C13 | 1.8° | 0.2° |
S14 | C8 | C12 | C1 | 179.2° | 179.8° |
S14 | C8 | C1 | C9 | 42.1° | 84.4° |
S14 | C8 | C1 | C2 | 73.1° | 30.3° |
S14 | C8 | C1 | N6 | 165.6° | 153.2° |
S14 | C8 | C12 | H6 | 178.2° | 179.7° |
C8 | S14 | C15 | H7 | 179.9° | 180.0° |
C24 | C16 | C22 | C18 | 1.6° | 0.2° |
C24 | C16 | C22 | C20 | 178.8° | 179.8° |
C24 | C16 | C20 | N19 | 172.1° | 103.6° |
C24 | C16 | C22 | H10 | 178.4° | 179.8° |
C16 | C24 | C28 | H14 | 178.3° | 179.7° |
C18 | C13 | C12 | C8 | 179.8° | 179.9° |
C13 | C18 | C22 | C16 | 179.9° | 180.0° |
C18 | C13 | C12 | H6 | 0.2° | 0.1° |
C18 | C13 | C15 | H7 | 0.5° | 0.2° |
C13 | C18 | C22 | H10 | 0.1° | 0.1° |
C13 | C18 | C27 | H13 | 1.3° | 0.0° |
C22 | C18 | C13 | C12 | 11.8° | 180.0° |
C18 | C22 | C16 | H10 | 180.0° | 180.0° |
C18 | C22 | C16 | C20 | 179.6° | 180.0° |
C22 | C18 | C27 | H13 | 179.4° | 179.4° |
C13 | C12 | C8 | H6 | 180.0° | 180.0° |
C13 | C12 | C8 | C1 | 179.0° | 180.0° |
C12 | C13 | C15 | H7 | 178.9° | 180.0° |
O25 | C10 | N7 | C9 | 21.7° | 4.9° |
O25 | C10 | N7 | C17 | 176.2° | 180.0° |
O25 | C10 | N7 | C11 | 171.5° | 175.2° |
O25 | C10 | C17 | C31 | 60.7° | 139.0° |
O25 | C10 | C17 | C26 | 119.7° | 41.2° |
C12 | C8 | C1 | C9 | 136.9° | 95.3° |
C12 | C8 | C1 | C2 | 107.8° | 150.0° |
C12 | C8 | C1 | N6 | 13.5° | 27.0° |
C8 | C1 | C9 | C2 | 122.1° | 120.8° |
C8 | C1 | C9 | N6 | 126.1° | 124.5° |
C8 | C1 | C9 | N7 | 146.2° | 155.7° |
C8 | C1 | C2 | N6 | 124.6° | 124.8° |
C8 | C1 | C2 | C11 | 162.8° | 154.0° |
C8 | C1 | C2 | C5 | 74.5° | 87.2° |
C8 | C1 | N6 | C4 | 79.5° | 72.1° |
C8 | C1 | C2 | H1 | 46.4° | 36.0° |
C8 | C1 | C9 | H2 | 27.0° | 36.8° |
C8 | C1 | C9 | H3 | 94.6° | 85.4° |
C1 | C8 | C12 | H6 | 0.9° | 0.0° |
C8 | C1 | N6 | H22 | 100.5° | 107.9° |
C1 | C9 | N7 | H2 | 119.2° | 119.0° |
C1 | C9 | N7 | H3 | 119.2° | 118.9° |
C1 | C9 | N7 | C10 | 169.1° | 156.4° |
C9 | C1 | C2 | N6 | 112.5° | 114.1° |
C1 | C9 | N7 | C11 | 0.5° | 23.6° |
C9 | C1 | C2 | C11 | 39.9° | 32.9° |
C9 | C1 | C2 | C5 | 162.6° | 151.7° |
C9 | C1 | N6 | C4 | 153.3° | 162.9° |
C9 | C1 | C2 | H1 | 76.6° | 85.1° |
C1 | C9 | H2 | H3 | 122.3° | 122.2° |
C9 | C1 | N6 | H22 | 26.6° | 17.1° |
C9 | N7 | C10 | C11 | 166.8° | 180.0° |
C9 | N7 | C10 | C17 | 162.2° | 175.1° |
N7 | C9 | C1 | C2 | 24.1° | 35.0° |
N7 | C9 | C1 | N6 | 87.7° | 79.7° |
C9 | N7 | C11 | C2 | 25.6° | 2.3° |
N7 | C9 | H2 | H3 | 122.3° | 122.0° |
C9 | N7 | C11 | H4 | 144.4° | 121.8° |
C9 | N7 | C11 | H5 | 93.1° | 117.1° |
C22 | C16 | C20 | N19 | 9.1° | 76.2° |
C22 | C16 | C24 | H11 | 179.7° | 180.0° |
C20 | C16 | C22 | H10 | 0.4° | 0.0° |
C20 | C16 | C24 | H11 | 1.5° | 0.2° |
N7 | C10 | C17 | C31 | 115.6° | 41.0° |
C10 | N7 | C11 | C2 | 166.6° | 177.6° |
N7 | C10 | C17 | C26 | 64.0° | 138.8° |
C10 | N7 | C9 | H2 | 71.7° | 84.7° |
C10 | N7 | C9 | H3 | 49.9° | 37.4° |
C10 | N7 | C11 | H4 | 47.8° | 58.1° |
C10 | N7 | C11 | H5 | 74.7° | 62.9° |
C17 | C10 | N7 | C11 | 4.6° | 4.8° |
C10 | C17 | C31 | C26 | 179.6° | 179.8° |
C10 | C17 | C31 | C32 | 179.1° | 180.0° |
C10 | C17 | C26 | C30 | 179.8° | 180.0° |
C10 | C17 | C26 | H12 | 0.2° | 0.0° |
C10 | C17 | C31 | H19 | 0.8° | 0.0° |
C1 | C2 | C11 | N7 | 40.3° | 19.8° |
C1 | C2 | C11 | C5 | 121.5° | 119.6° |
C1 | C2 | C11 | H1 | 116.0° | 118.0° |
C1 | C2 | C5 | H1 | 120.7° | 123.0° |
C2 | C1 | N6 | C4 | 45.5° | 52.8° |
C1 | C2 | C5 | O23 | 148.9° | 164.4° |
C1 | C2 | C5 | N3 | 30.7° | 15.5° |
C2 | C1 | C9 | H2 | 95.1° | 84.0° |
C2 | C1 | C9 | H3 | 143.3° | 153.9° |
C1 | C2 | C11 | H4 | 159.0° | 99.7° |
C1 | C2 | C11 | H5 | 78.5° | 139.2° |
C2 | C1 | N6 | H22 | 134.5° | 127.3° |
N6 | C1 | C2 | C11 | 72.6° | 81.3° |
N6 | C1 | C2 | C5 | 50.1° | 37.5° |
C1 | N6 | C4 | H22 | 180.0° | 180.0° |
C1 | N6 | C4 | N3 | 15.0° | 41.4° |
C1 | N6 | C4 | N21 | 170.9° | 138.6° |
N6 | C1 | C2 | H1 | 170.9° | 160.7° |
N6 | C1 | C9 | H2 | 153.2° | 161.3° |
N6 | C1 | C9 | H3 | 31.5° | 39.2° |
N7 | C11 | C2 | H4 | 118.8° | 119.5° |
N7 | C11 | C2 | H5 | 118.7° | 119.4° |
N7 | C11 | C2 | C5 | 161.7° | 139.4° |
N7 | C11 | C2 | H1 | 75.8° | 98.2° |
C11 | N7 | C9 | H2 | 119.7° | 95.4° |
C11 | N7 | C9 | H3 | 118.7° | 142.5° |
N7 | C11 | H4 | H5 | 123.5° | 121.0° |
C17 | C31 | C32 | H19 | 180.0° | 179.9° |
C17 | C31 | C32 | C33 | 0.6° | 0.1° |
C31 | C17 | C26 | C30 | 0.3° | 0.2° |
C31 | C17 | C26 | H12 | 179.8° | 179.8° |
C17 | C31 | C32 | H20 | 179.4° | 180.0° |
C32 | C31 | C17 | C26 | 1.3° | 0.2° |
C31 | C32 | C33 | H20 | 180.0° | 180.0° |
C31 | C32 | C33 | C30 | 1.1° | 0.3° |
C31 | C32 | C33 | H21 | 178.9° | 180.0° |
C11 | C2 | C5 | H1 | 122.7° | 122.2° |
C11 | C2 | C5 | O23 | 94.5° | 80.7° |
C11 | C2 | C5 | N3 | 85.9° | 99.3° |
C2 | C11 | H4 | H5 | 123.6° | 121.1° |
C2 | C5 | O23 | N3 | 179.6° | 180.0° |
C2 | C5 | N3 | C4 | 1.5° | 2.2° |
C2 | C5 | N3 | C29 | 179.9° | 177.7° |
C5 | C2 | C11 | H4 | 79.5° | 19.9° |
C5 | C2 | C11 | H5 | 43.0° | 101.2° |
C17 | C26 | C30 | H12 | 180.0° | 180.0° |
C17 | C26 | C30 | C33 | 1.4° | 0.0° |
C17 | C26 | C30 | H18 | 178.6° | 180.0° |
C26 | C17 | C31 | H19 | 178.8° | 179.7° |
N6 | C4 | N3 | C5 | 11.3° | 13.8° |
N6 | C4 | N3 | N21 | 173.8° | 180.0° |
N6 | C4 | N3 | C29 | 170.0° | 166.0° |
N6 | C4 | N21 | H8 | 173.7° | 179.9° |
C32 | C33 | C30 | C26 | 2.1° | 0.3° |
C32 | C33 | C30 | H21 | 180.0° | 179.7° |
C32 | C33 | C30 | H18 | 177.8° | 179.7° |
C33 | C32 | C31 | H19 | 179.5° | 180.0° |
O23 | C5 | N3 | C4 | 179.0° | 177.8° |
O23 | C5 | N3 | C29 | 0.3° | 2.3° |
O23 | C5 | C2 | H1 | 28.2° | 41.4° |
C5 | N3 | C4 | C29 | 178.7° | 179.9° |
C5 | N3 | C4 | N21 | 162.5° | 166.2° |
N3 | C5 | C2 | H1 | 151.4° | 138.5° |
C5 | N3 | C29 | H15 | 180.0° | 180.0° |
C5 | N3 | C29 | H16 | 60.0° | 60.1° |
C5 | N3 | C29 | H17 | 60.0° | 59.9° |
N3 | C4 | N21 | H8 | 0.0° | 0.1° |
C4 | N3 | C29 | H15 | 1.3° | 0.1° |
C4 | N3 | C29 | H16 | 121.3° | 120.0° |
C4 | N3 | C29 | H17 | 118.7° | 120.0° |
N3 | C4 | N6 | H22 | 165.0° | 138.6° |
N21 | C4 | N3 | C29 | 16.2° | 14.0° |
N21 | C4 | N6 | H22 | 9.2° | 41.4° |
C26 | C30 | C33 | H18 | 180.0° | 180.0° |
C26 | C30 | C33 | H21 | 177.9° | 180.0° |
N3 | C29 | H15 | H16 | 120.0° | 120.0° |
N3 | C29 | H15 | H17 | 120.0° | 120.1° |
N3 | C29 | H16 | H17 | 120.0° | 120.0° |
C33 | C30 | C26 | H12 | 178.6° | 179.9° |
C30 | C33 | C32 | H20 | 178.9° | 179.7° |
H1 | C2 | C11 | H4 | 43.0° | 142.3° |
H1 | C2 | C11 | H5 | 165.5° | 21.2° |
H11 | C24 | C28 | H14 | 1.7° | 0.3° |
H12 | C26 | C30 | H18 | 1.5° | 0.0° |
H13 | C27 | C28 | H14 | 1.2° | 0.0° |
H15 | C29 | H16 | H17 | 119.9° | 120.0° |
H18 | C30 | C33 | H21 | 2.2° | 0.0° |
H19 | C31 | C32 | H20 | 0.5° | 0.0° |
H20 | C32 | C33 | H21 | 1.1° | 0.0° |